title: Novel bi-transition metallic encapsulated naphthalene-like Si20 prismatic cage: a DFT investigation.
abstract: A theoretical investigation of stabilities and electronic properties of novel transition bimetallic atoms (BTMAs) encapsulated naphthalene-like Si(20) prismatic cage is being reported for the first time. The symmetry and electronic state of naphthalene-like TMA(2)@Si(20) is significantly affected by the type of encapsulated TMA from 3d, 4d to 5d series. Because of high binding energies, relative high HOMO-LUMO gaps, large charge-reverse transferring from naphthalene-like Si(20) cage to BTMAs at the centre of the 5d series, the most stable species of TMA(2)@Si(20) cage is favorable to form new 1D-TMA(n)@Si(m) nanotube, which is based on array of the novel naphthalene-like structure.
authors.affiliation: Institute of Intelligent Machines, Chinese Academy of Sciences, Hefei, AnHui 230031, People's Republic of China. jwang@iim.ac.cn
authors.forename: Jin
authors.initials: J
authors.lastname: Wang
authors.forename: Jin Huai
authors.initials: JH
authors.lastname: Liu
mesh_terms: D003198:Computer Simulation; D008956:Models, Chemical; D009281:Naphthalenes / Q000737:chemistry*; D012825:Silicon / Q000737:chemistry*; D028561:Transition Elements / Q000737:chemistry*
chemical_list: D009281:Naphthalenes; D028561:Transition Elements; C031721:naphthalene; D012825:Silicon